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PUBCHEM-ZINC04528661

 MMsINC code: MMs03128788
Type: Neutral
Formula: C6H11NO6
SMILES:   OC(C(O)C(O)C=O)C(O)C(=O)N
InChI:   InChI=1/C6H11NO6/c7-6(13)5(12)4(11)3(10)2(9)1-8/h1-5,9-12H,(H2,7,13)/t2-,3+,4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=67.1486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.155 g/mol  logS: 0.90851  SlogP: -3.8858  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117263  Sterimol/B1: 3.1179  Sterimol/B2: 3.34151  Sterimol/B3: 3.49453
  Sterimol/B4: 3.58175  Sterimol/L: 11.2625 
 
 Surface and Volume Properties
  Accessible surface: 346.455  Positive charged surface: 217.563  Negative charged surface: 128.892  Volume: 158.375
  Hydrophobic surface: 73.2072  Hydrophilic surface: 273.2478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.